[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2S)-3,4-diacetyloxy-2-(2-acetyloxyoctadecanoylamino)octadecoxy]-5-hydroxyoxan-2-yl]methyl acetate

C54H95NO16 — CID 163111752

About [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2S)-3,4-diacetyloxy-2-(2-acetyloxyoctadecanoylamino)octadecoxy]-5-hydroxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2S)-3,4-diacetyloxy-2-(2-acetyloxyoctadecanoylamino)octadecoxy]-5-hydroxyoxan-2-yl]methyl acetate (PubChem CID 163111752) has the molecular formula C54H95NO16 and a molecular weight of 1014.34 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2S)-3,4-diacetyloxy-2-(2-acetyloxyoctadecanoylamino)octadecoxy]-5-hydroxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2S)-3,4-diacetyloxy-2-(2-acetyloxyoctadecanoylamino)octadecoxy]-5-hydroxyoxan-2-yl]methyl acetate
• PubChem CID: 163111752
• Molecular Formula: C54H95NO16
• Molecular Weight: 1014.34 g/mol
• Exact Mass: 1013.67
• IUPAC Name: [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2S)-3,4-diacetyloxy-2-(2-acetyloxyoctadecanoylamino)octadecoxy]-5-hydroxyoxan-2-yl]methyl acetate
• SMILES: CCCCCCCCCCCCCCCCC(OC(C)=O)C(=O)N[C@@H](CO[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O)C(OC(C)=O)C(CCCCCCCCCCCCCC)OC(C)=O
• InChI: InChI=1S/C54H95NO16/c1-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-47(67-41(5)58)53(63)55-45(37-65-54-49(62)52(70-44(8)61)51(69-43(7)60)48(71-54)38-64-39(3)56)50(68-42(6)59)46(66-40(4)57)35-33-31-29-27-25-22-20-18-16-14-12-10-2/h45-52,54,62H,9-38H2,1-8H3,(H,55,63)/t45-,46?,47?,48+,49+,50?,51-,52+,54-/m0/s1
• InChIKey: NWYOYVYCRGYUQU-UXTFEYJUSA-N
• XLogP: 9.76
• TPSA: 225.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 42
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.34
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2S)-3,4-diacetyloxy-2-(2-acetyloxyoctadecanoylamino)octadecoxy]-5-hydroxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2S)-3,4-diacetyloxy-2-(2-acetyloxyoctadecanoylamino)octadecoxy]-5-hydroxyoxan-2-yl]methyl acetate (CID 163111752) is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2S)-3,4-diacetyloxy-2-(2-acetyloxyoctadecanoylamino)octadecoxy]-5-hydroxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2S)-3,4-diacetyloxy-2-(2-acetyloxyoctadecanoylamino)octadecoxy]-5-hydroxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2S)-3,4-diacetyloxy-2-(2-acetyloxyoctadecanoylamino)octadecoxy]-5-hydroxyoxan-2-yl]methyl acetate is CCCCCCCCCCCCCCCCC(OC(C)=O)C(=O)N[C@@H](CO[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O)C(OC(C)=O)C(CCCCCCCCCCCCCC)OC(C)=O.

What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2S)-3,4-diacetyloxy-2-(2-acetyloxyoctadecanoylamino)octadecoxy]-5-hydroxyoxan-2-yl]methyl acetate?

The InChIKey is NWYOYVYCRGYUQU-UXTFEYJUSA-N. The full InChI is InChI=1S/C54H95NO16/c1-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-47(67-41(5)58)53(63)55-45(37-65-54-49(62)52(70-44(8)61)51(69-43(7)60)48(71-54)38-64-39(3)56)50(68-42(6)59)46(66-40(4)57)35-33-31-29-27-25-22-20-18-16-14-12-10-2/h45-52,54,62H,9-38H2,1-8H3,(H,55,63)/t45-,46?,47?,48+,49+,50?,51-,52+,54-/m0/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2S)-3,4-diacetyloxy-2-(2-acetyloxyoctadecanoylamino)octadecoxy]-5-hydroxyoxan-2-yl]methyl acetate?

[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2S)-3,4-diacetyloxy-2-(2-acetyloxyoctadecanoylamino)octadecoxy]-5-hydroxyoxan-2-yl]methyl acetate has a molecular weight of 1014.34 g/mol, XLogP of 9.76, 42 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2S)-3,4-diacetyloxy-2-(2-acetyloxyoctadecanoylamino)octadecoxy]-5-hydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 163111752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).